Rb

PAW-potentials:

name

valence electrons

frozen core electrons

default

9

28

9 valence electrons

Radial cutoffs and eigenvalues:

id

occ

eig [eV]

cutoff [Bohr]

4s

2

-31.879

2.60

5s

1

-2.231

2.60

4p

6

-15.966

2.40

p

0

11.245

2.40

d

0

0.000

2.30

The figure shows convergence of the absolute FCC-energy (blue lines) and BCC-FCC energy difference (orange lines) relative to converged numbers (plane-wave calculation at 1200 eV).

../_images/Rb.png

mode

E(FCC) [eV/atom]

E(BCC) [eV/atom]

E(BCC)-E(FCC) [eV/atom]

PW(ecut=1200)

-0.938

-0.918

0.020

FD(h=0.11,0.13)

-0.937

-0.921

0.016

LCAO(h=0.11,0.13)

-0.841

-0.819

0.022

Egg-box errors in finite-difference mode:

grid-spacing [Å]

energy variation [meV]

0.11

1.383

0.13

1.415

0.15

0.386

0.17

0.286

0.21

1.129